Compound Detail
CHEMBL4763364
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COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Basic Information
| ChEMBL ID | CHEMBL4763364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYBCPRABHVSVDN-OAQYLSRUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
653.6
MW (Da)
5.31
ALogP
7
HBA
1
HBD
117.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.98
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 5.98 | 5.98 | 1052.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL5402 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | IC50 | = | 1052.0 | nM | 5.98 | In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electropho... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe b... | 33352047 |
| MDA-MB-231 | EC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33352047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33352047 | 10.1021/acs.jmedchem.0c01705 | Signal transducer and activator of transcription 3 | 1 |
| 33352047 | 10.1021/acs.jmedchem.0c01705 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine